On Wed, Aug 05, 2015, Lara rajam wrote:
>
> I am trying to run antechamber for a molecule.
> the number of electrons is 996 and the net charge is -12
>
> I got the message , Error unable to find mop charges in mop.out
> the mop.out got stopped by saying " Maximum number of atomic orbitals
> exceeded
> maximum allowed = 500 .
What version of antechamber are you using? It sounds like a very old one,
since we have not used mopac for many years. If this is the case, you will
probably need to download the current version of AmberTools.
That said, 996 electrons with a net charge of -12 is a very large and unusual
molecule for antechamber. Are there ways you could break this molecule up
into segments?
....good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 05 2015 - 09:30:04 PDT
